THE PROPERTIES OF A SINGLE POLYMER CHAIN IN SOLVENT CONFINED IN A SLIT: A MOLECULAR DYNAMICS SIMULATION  

作　　者：付翠柳 孙昭艳 Li-jia An 

机构地区：[1]State Key Laboratory of Polymer Physics and Chemistry,Changchun Institute of Applied Chemistry,Chinese Academy of Sciences

出　　处：《Chinese Journal of Polymer Science》2013年第3期388-398,共11页高分子科学（英文版）

基　　金：financially supported by the National Natural Science Foundation of China (Nos.21074137,21104082 and 50930001);the Fund for Creative Research Groups (No.50921062);National Basic Research Program of China (973Program, 2012CB821500)

摘　　要：A single polymer chain in solvent confined in a slit formed by two parallel plates is studied by using molecular dynamics simulation method. The square radii of gyration and diffusion behaviors of polymers are greatly affected by the distance between the two plates, but they do not follow the same way. The chain size decays drastically with increasing h （h is the distance between two plates）, until a basin occurs, and a universal h/（Rg）o dependence for polymer chains with different degrees of polymerization can be obtained. While, for the chain＇s diffusion coefficient, it decays monotonously and there is no such basin-like behavior. Furthermore, we studied the radial distribution function of confined polymer chains to explain the reason why there is a difference for the decay behaviors between dynamic properties and static properties. Besides, we also give the degree of confinement dependence of the static scaling exponent for a single polymer chain. Our work provides an efficient way to estimate the dynamics and static properties of confined polymer chains, and also helps us to understand the behavior of polymer chains under confinement.A single polymer chain in solvent confined in a slit formed by two parallel plates is studied by using molecular dynamics simulation method. The square radii of gyration and diffusion behaviors of polymers are greatly affected by the distance between the two plates, but they do not follow the same way. The chain size decays drastically with increasing h （h is the distance between two plates）, until a basin occurs, and a universal h/（Rg）o dependence for polymer chains with different degrees of polymerization can be obtained. While, for the chain＇s diffusion coefficient, it decays monotonously and there is no such basin-like behavior. Furthermore, we studied the radial distribution function of confined polymer chains to explain the reason why there is a difference for the decay behaviors between dynamic properties and static properties. Besides, we also give the degree of confinement dependence of the static scaling exponent for a single polymer chain. Our work provides an efficient way to estimate the dynamics and static properties of confined polymer chains, and also helps us to understand the behavior of polymer chains under confinement.

关 键 词：Radius of gyration Diffusion coefficient CONFINEMENT Radial distribution function Parallel plates. 

分 类 号：O631.3[理学—高分子化学]